6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

C42H42Cl2N8O2 — CID 71155729

IUPAC6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(NC(=O)[C@@H]3CCCN3C)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H42Cl2N8O2/c1-26(27-12-14-29(43)15-13-27)52-25-46-37(28-8-4-3-5-9-28)39(52)36-32-17-16-30(44)24-34(32)48-38(36)42(54)49-33-10-6-20-45-40(33)51-22-18-31(19-23-51)47-41(53)35-11-7-21-50(35)2/h3-6,8-10,12-17,20,24-26,31,35,48H,7,11,18-19,21-23H2,1-2H3,(H,47,53)(H,49,54)/t26-,35-/m0/s1
InChIKeyDXPBMLBIDVZMAO-CYFIQEHSSA-N
MW761.76 g/mol
LogP8.44
Rot. Bonds9

About 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155729) has the molecular formula C42H42Cl2N8O2 and a molecular weight of 761.76 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155729
Molecular FormulaC42H42Cl2N8O2
Molecular Weight761.76 g/mol
Exact Mass760.28
IUPAC Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(NC(=O)[C@@H]3CCCN3C)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H42Cl2N8O2/c1-26(27-12-14-29(43)15-13-27)52-25-46-37(28-8-4-3-5-9-28)39(52)36-32-17-16-30(44)24-34(32)48-38(36)42(54)49-33-10-6-20-45-40(33)51-22-18-31(19-23-51)47-41(53)35-11-7-21-50(35)2/h3-6,8-10,12-17,20,24-26,31,35,48H,7,11,18-19,21-23H2,1-2H3,(H,47,53)(H,49,54)/t26-,35-/m0/s1
InChIKeyDXPBMLBIDVZMAO-CYFIQEHSSA-N
XLogP8.44
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.76
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155729) is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(NC(=O)[C@@H]3CCCN3C)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is DXPBMLBIDVZMAO-CYFIQEHSSA-N. The full InChI is InChI=1S/C42H42Cl2N8O2/c1-26(27-12-14-29(43)15-13-27)52-25-46-37(28-8-4-3-5-9-28)39(52)36-32-17-16-30(44)24-34(32)48-38(36)42(54)49-33-10-6-20-45-40(33)51-22-18-31(19-23-51)47-41(53)35-11-7-21-50(35)2/h3-6,8-10,12-17,20,24-26,31,35,48H,7,11,18-19,21-23H2,1-2H3,(H,47,53)(H,49,54)/t26-,35-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 761.76 g/mol, XLogP of 8.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).